4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile

C14H19BrN2O — CID 106115782

IUPAC4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
SMILESCCCC(CCO)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H19BrN2O/c1-2-3-11(6-7-18)10-17-14-8-13(15)5-4-12(14)9-16/h4-5,8,11,17-18H,2-3,6-7,10H2,1H3
InChIKeyQKRQSYQCNJRUAJ-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.53
Rot. Bonds7

About 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile

4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile (PubChem CID 106115782) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
PubChem CID106115782
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
SMILESCCCC(CCO)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H19BrN2O/c1-2-3-11(6-7-18)10-17-14-8-13(15)5-4-12(14)9-16/h4-5,8,11,17-18H,2-3,6-7,10H2,1H3
InChIKeyQKRQSYQCNJRUAJ-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 81306719
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3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
CID 106115734
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
CID 107797820
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
CID 107797873
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile (CID 106115782) is 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile is CCCC(CCO)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile?
The InChIKey is QKRQSYQCNJRUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-2-3-11(6-7-18)10-17-14-8-13(15)5-4-12(14)9-16/h4-5,8,11,17-18H,2-3,6-7,10H2,1H3.
What are the key properties of 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile?
4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile has a molecular weight of 311.22 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile is sourced from PubChem (CID 106115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).